Molecule

ID:14356

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂OS
Molecular Mass
216.25902
Exact Mass
216.03573389
Charge
0
InChI
InChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
InChIKey
BVWBDRFIVYOYIC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(c(c2)C#N)S
Isomeric Smiles
c12c(cc(cc2)OC)nc(c(c1)C#N)S
Calculated Properties
JChem
Acid pKa
7.300889
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5104313
LogD (pH = 7.4)
2.183565
Log P
2.5169902
Molar Refractivity
60.4874
Polarizability
24.363462
Polar Surface Area
45.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation